Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 53.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 194.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 348.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 194.8 |
C (mp-48) | <1 1 1> | <0 0 1> | 194.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 195.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 273.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 246.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 196.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 351.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 344.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 195.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 117.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 278.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 301.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 344.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 209.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 318.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 35.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 49.2 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 243.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 234.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 336.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 295.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 147.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 348.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 243.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 212.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 301.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 212.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 312.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 194.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 336.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 156.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 106.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 273.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 313.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrVSi (mp-5541) | 0.2706 | 0.000 | 3 |
HfVGe (mp-1018726) | 0.2630 | 0.000 | 3 |
HfVSi (mp-1018720) | 0.2511 | 0.000 | 3 |
CeScSi (mp-10087) | 0.2868 | 0.068 | 3 |
CeScSi (mp-910150) | 0.2748 | 0.068 | 3 |
UTe2 (mp-21335) | 0.0728 | 0.082 | 2 |
CeTe2 (mp-505536) | 0.1212 | 0.235 | 2 |
PuS2 (mp-639690) | 0.0538 | 0.000 | 2 |
NpTe2 (mp-1018829) | 0.0726 | 0.000 | 2 |
GdO2 (mp-21149) | 0.1244 | 0.145 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Se |
Final Energy/Atom-5.9112 eV |
Corrected Energy-35.4672 eV
-35.4672 eV = -35.4672 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)